(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid

C26H37N5O5 — CID 133081484

IUPAC(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid
SMILESCC(C)[C@H]1COCCCCC2=CC(=CC2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C26H37N5O5/c1-16(2)22-15-36-10-4-3-5-17-6-7-18(11-17)12-20(24(32)29-22)30-26(35)31-21(25(33)34)13-19-8-9-23(27)28-14-19/h7-9,11,14,16,20-22H,3-6,10,12-13,15H2,1-2H3,(H2,27,28)(H,29,32)(H,33,34)(H2,30,31,35)/t20-,21+,22-/m1/s1
InChIKeyBOLKYYSEIHZCKO-BHIFYINESA-N
MW499.61 g/mol
LogP2.32
Rot. Bonds6

About (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid

(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid (PubChem CID 133081484) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid
PubChem CID133081484
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid
SMILESCC(C)[C@H]1COCCCCC2=CC(=CC2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C26H37N5O5/c1-16(2)22-15-36-10-4-3-5-17-6-7-18(11-17)12-20(24(32)29-22)30-26(35)31-21(25(33)34)13-19-8-9-23(27)28-14-19/h7-9,11,14,16,20-22H,3-6,10,12-13,15H2,1-2H3,(H2,27,28)(H,29,32)(H,33,34)(H2,30,31,35)/t20-,21+,22-/m1/s1
InChIKeyBOLKYYSEIHZCKO-BHIFYINESA-N
XLogP2.32
TPSA155.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid (CID 133081484) is (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid is CC(C)[C@H]1COCCCCC2=CC(=CC2)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1.
What is the InChIKey of (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid?
The InChIKey is BOLKYYSEIHZCKO-BHIFYINESA-N. The full InChI is InChI=1S/C26H37N5O5/c1-16(2)22-15-36-10-4-3-5-17-6-7-18(11-17)12-20(24(32)29-22)30-26(35)31-21(25(33)34)13-19-8-9-23(27)28-14-19/h7-9,11,14,16,20-22H,3-6,10,12-13,15H2,1-2H3,(H2,27,28)(H,29,32)(H,33,34)(H2,30,31,35)/t20-,21+,22-/m1/s1.
What are the key properties of (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid?
(2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid has a molecular weight of 499.61 g/mol, XLogP of 2.32, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-amino-3-pyridinyl)-2-[[(3R,6S)-4-oxo-6-propan-2-yl-8-oxa-5-azabicyclo[11.2.1]hexadeca-1(15),13(16)-dien-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 133081484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).